기본 정보
- 표준 SMILES
COC(=O)[C@@H](C/C=C1\CCN(C(=O)N(C)[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1)NC(=O)OC(C)(C)C- InChIKey
ALMCYUHSMHJYDW-KXXPZURGSA-N- 분자식
- C34H40F7N3O5
- 평균 분자량
- 703.7 g/mol
- 단동위원소 질량
- 703.28561852
이름 및 식별자
- 우선 이름
- methyl(2R,4E)-4-[(2R)-1-{[{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}(methyl)amino]carbonyl}-2-(4-fluoro-2-methylphenyl)-4-piperidinylidene]-2-({[(1,1-dimethylethyl)oxy]carbonyl}amino)butanoate
- IUPAC
- methyl (2R,4E)-4-[(2R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-ylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
이름 및 동의어
methyl(2R,4E)-4-[(2R)-1-{[{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}(methyl)amino]carbonyl}-2-(4-fluoro-2-methylphenyl)-4-piperidinylidene]-2-({[(1,1-dimethylethyl)oxy]carbonyl}amino)butanoateSCHEMBL1433240methyl (2R,4E)-4-[(2R)-1{[{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}(methyl)amino]carbonyl}-2-(4-fluoro-2-methylphenyl)-4-piperidinylidene]-2-({[(1,1-dimethylethyl)oxy]carbonyl}amino)butanoate
데이터베이스 식별자
- PubChem CID
- 86684788
물성
구조 계산 물성
- XLogP
- 6.9
- 극성 표면적
- 88.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 49
- 형식 전하
- 0
- 복잡도
- 1,170
관련 반응
1건
화합물 노트
불러오는 중…